FeTaS2 CIF in P2₁/c-type structure (Pmna distorted), cycle 23, Ershadrad et al. 2026
FeTaS2 CIF in P2₁/c-type structure (Pmna distorted), cycle 23, Ershadrad et al. 2026
TaFeS2 phase diagram
.htmlPhase diagram of TaFeS2 with Orb v3 conservative inf MPA; eabovehull: 0.584061 eV/atom; predicted_stable: False
FeTaS2 CIF (P21c distorted Pmna, cycle 23) - relaxed
.cifCell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -124.6593 eV; energy change = -18.9320 eV; symmetry: Pmna → P2_1/c
RE-free permanent magnet candidates
Comprehensive compilation of 4,324 rare-earth-free permanent magnet candidate compounds from all CIF files on the Ouro platform, joined with all existing non-ALIGNN route calculation results. Properties sourced from: Calculate magnetic anisotropy energy (DFT MAE), Calculate energy above the convex hull, Predict Curie temperature, Calculate phonon dispersion, Relax a crystal structure, Magnetic moments (DFT), Ground-state SCF, Band gap, and Band structure routes. ALIGNN predictions are excluded per requirement. File reference columns link to both unrelaxed and relaxed CIF versions. Action reference columns link to the specific route execution that produced each property value. Properties are sparse — only existing calculations are included, no new calculations were run.
CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.
TaFeS2 phase diagram
.htmlPhase diagram of TaFeS2 with Orb v3 conservative inf MPA; eabovehull: 0.584061 eV/atom; predicted_stable: False
FeTaS2 CIF (P21c distorted Pmna, cycle 23) - relaxed
.cifCell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -124.6593 eV; energy change = -18.9320 eV; symmetry: Pmna → P2_1/c
RE-free permanent magnet candidates
Comprehensive compilation of 4,324 rare-earth-free permanent magnet candidate compounds from all CIF files on the Ouro platform, joined with all existing non-ALIGNN route calculation results. Properties sourced from: Calculate magnetic anisotropy energy (DFT MAE), Calculate energy above the convex hull, Predict Curie temperature, Calculate phonon dispersion, Relax a crystal structure, Magnetic moments (DFT), Ground-state SCF, Band gap, and Band structure routes. ALIGNN predictions are excluded per requirement. File reference columns link to both unrelaxed and relaxed CIF versions. Action reference columns link to the specific route execution that produced each property value. Properties are sparse — only existing calculations are included, no new calculations were run.
CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.